N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine

C16H16Cl2FN — CID 43494689

IUPACN-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2FN/c1-2-9-20-16(11-3-6-13(19)7-4-11)12-5-8-14(17)15(18)10-12/h3-8,10,16,20H,2,9H2,1H3
InChIKeyAJHLFMPOIMSDBK-UHFFFAOYSA-N
MW312.22 g/mol
LogP5.22
Rot. Bonds5

About N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine

N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine (PubChem CID 43494689) has the molecular formula C16H16Cl2FN and a molecular weight of 312.22 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
PubChem CID43494689
Molecular FormulaC16H16Cl2FN
Molecular Weight312.22 g/mol
Exact Mass311.06
IUPAC NameN-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2FN/c1-2-9-20-16(11-3-6-13(19)7-4-11)12-5-8-14(17)15(18)10-12/h3-8,10,16,20H,2,9H2,1H3
InChIKeyAJHLFMPOIMSDBK-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.22
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3,4-dichlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 43497580
N-[bis(4-fluorophenyl)methyl]propan-1-amine
CID 43389379
N-[(3,4-dichlorophenyl)-(5-fluoro-2-pyridinyl)methyl]propan-1-amine
CID 79713087
N-[(3,4-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494021
N-[(3-fluoro-4-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494693
N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 81457977
N-[(4-fluoro-3-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 60929622
N-[(2,6-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494722
N-[(4-chloro-2-fluorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494667
N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 63087158
N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105395392
N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
CID 107992020

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine (CID 43494689) is N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine?
The InChIKey is AJHLFMPOIMSDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN/c1-2-9-20-16(11-3-6-13(19)7-4-11)12-5-8-14(17)15(18)10-12/h3-8,10,16,20H,2,9H2,1H3.
What are the key properties of N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine?
N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine has a molecular weight of 312.22 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 43494689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).